2-(dimethyl-1,2-oxazol-4-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 441319
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(CC(=O)N2CCN(c3cc(ncc3)C)CCC2)c(onc1C)C
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C18H24N4O2/c1-13-11-16(5-6-19-13)21-7-4-8-22(10-9-21)18(23)12-17-14(2)20-24-15(17)3/h5-6,11H,4,7-10,12H2,1-3H3
• InChIKey: NASXXXOENGTVLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,2-oxazol-4-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(dimethyl-1,2-oxazol-4-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.78920627
• LogD (pH = 7.4): -0.5942121
• Log P: 0.6587778
• Molar Refractivity: 94.013 cm^3
• Polarizability: 34.815567 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.35
• LOG S: -2.75
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3